1-[(4aR,8aR)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 610912
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)Cc4cc(OC)ccc4)CC3)CCC2)n(nc(c1)C)CC
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C24H32N4O3/c1-4-28-22(13-17(2)25-28)24(30)27-11-6-8-19-16-26(12-10-21(19)27)23(29)15-18-7-5-9-20(14-18)31-3/h5,7,9,13-14,19,21H,4,6,8,10-12,15-16H2,1-3H3/t19-,21-/m1/s1
• InChIKey: WXWPIOOBRKVRNZ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-6-[(3-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4878938
• LogD (pH = 7.4): 1.4880044
• Log P: 1.4880059
• 摩尔折射率: 131.244 cm^3
• 极化性: 45.627903 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.43
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3